Jutta Rogal

19PUBLICATIONS
110CO-AUTHORS
Biomolecular modelling and designChemical and thermal processes in energy and combustionComputational methods in fluid flow, heat and mass transfer (incl. computational fluid dynamics)Reaction kinetics and dynamicsFormal methods for software
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Publications (19)

|Sep 08, 2026
MolCryst-MLIPs: A Machine-Learned Interatomic Potentials Database for Molecular Crystals.

|Jun 04, 2026
Scalable Boltzmann generators for equilibrium sampling of large-scale materials.

|May 12, 2026
Assessing generative modeling approaches for free energy estimates in condensed matter.

|Apr 16, 2026
Markov State Models for Tracking Reaction Dynamics on Catalytic Nanoparticles.

|Mar 24, 2026
MXtalTools: A Toolkit for Machine Learning on Molecular Crystals.

Michael Kilgour, Mark E Tuckerman, Jutta Rogal

|Dec 26, 2025
Automated Machine Learning Pipeline: Large Language Models-Assisted Automated Data set Generation for Training Machine-Learned Interatomic Potentials.

Adam Lahouari, Jutta Rogal, Mark E Tuckerman

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Frequent Collaborators

5 joint publications

Mark Tuckerman

3 joint publications

Sten O Nilsson Lill

3 joint publications

Jan Sefcik

3 joint publications

Christian Kuttner